3-methyl-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 282923
• Molecular Formular: C12H9F3N2O2
• Molecular Mass: 270.2072696
• Monoisotopic Mass: 270.0616122
• SMILES: c1(n(nc(c1C(=O)O)C)c1ccccc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1c(C)nn(c1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C12H9F3N2O2/c1-7-9(11(18)19)10(12(13,14)15)17(16-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,18,19)
• InChIKey: DBQLHNNXEHSAKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• Synonyms: 3-methyl-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD20731102
• PubChem SID: 180668454
• PubChem CID: 11821669

CALCULATED PROPERTIES

• Acid pKa: 3.091636
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24997541
• LogD (pH = 7.4): -0.81942314
• Log P: 2.645867
• Molar Refractivity: 62.1186 cm^3
• Polarizability: 22.712357 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 2.278

Product Information

• Purity: 95%